From ep7@dent.okayama-u.ac.jp Sat Jul 4 05:28:14 1998 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA17994 Sat, 4 Jul 1998 05:28:12 -0400 (EDT) From: ep7@dent.okayama-u.ac.jp Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.8.8/3.6W) with SMTP id SAA07084 for ; Sat, 4 Jul 1998 18:29:25 +0900 (JST) Message-Id: <199807040929.SAA07084@deews1.dent.okayama-u.ac.jp> Date: Sat, 4 Jul 1998 18:46:00 +0900 To: CHEMISTRY@www.ccl.net Subject: CCL: RE: BSSE MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) A few week ago, I send similar question to CCL. The following is summary. I would like to ask about paper for interaction energy of water dimer corrected BSSE. Date: Wed, 24 Jun 1998 12:02:14 +0200 (MET DST) From: Dorothee Berthomieu To: ep7@dent.okayama-u.ac.jp Subject: Re: CCL:(H2O)2 Content-Type: TEXT/PLAIN; charset=US-ASCII X-UIDL: 5774c4a9f894d97f57d2f9a3eb3d396f I can recommand you the article "Ab initio studies of hydrogen bonds : the water dimer paradigm" from Steve Scheiner in Annu. Rev. Phys. Chem. 1994 , vol 45: pp23-56 Dorothee Berthomieu ENSCM LMCCCO Montpellier (FRANCE) Date: Wed, 24 Jun 1998 11:21:33 -0500 (CDT) From: Tapas Kar To: ep7@dent.okayama-u.ac.jp cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:(H2O)2 Content-Type: TEXT/PLAIN; charset=US-ASCII X-UIDL: 06e8dce6cd71033b747a17d57a25d1f3 Here is a good reference for you. "Hydrogen Bonding, A theoretical perspective" by Steve Scheiner, Oxford Univ. Press. ISBN 0-19-509011-x The most comprehensive study of the H2O dimer that I know is: "A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models" Halkier A, Koch H, Jorgensen P, Christiansen O, Nielsen IMB, Helgaker T THEORETICAL CHEMISTRY ACCOUNTS 97: (1-4) 150-157 OCT 1997 (the journalis the former Theoretica Chimica Acta. This was in the Jan Alml\"of memorial issue, whilch has plenty of other great stuff in it) JM --------------------------------------------------------------------------- dr. Jan M.L. Martin Senior Lecturer, Computational Chemistry Department of Organic Chemistry/Kimmelman Building, Room 262 Weizmann Institute of Science/Rechovot 76100/ISRAEL FAX +972(8)9344142 Phone +972(8)9342533 E-mail comartin@wicc.weizmann.ac.il *** research group WWW home page http://theochem.weizmann.ac.il/ *** ---- kol ha-olam kulo gesher tzar me'od, v'ha-ikar lo l'hitpached k'lal --- In reply to a question by Masao Masamura, for refs to the water dimer and BSSE, E.Lewars supplied some dimer references. I would like to add the following to his list: M.Schuetz et al., J.Chem.Phys. 107 (1997) 4597. This study treats the dimer at the MP2 level with _very_ large basis sets and explicitly discusses the influence of BSSE and other errors. E.Lewars also pointed to a reference on the water hexamer (Chem Phys Letters 1991, 176, 41-45). This work is by now slightly outdated, in particular it arrives at a proposed global minimum that is qualitatively different from later work using higher-level calculations (MP2 instead of HF-SCF), e.g. - C.J.Tsai and K.D.Jordan, Chem.Phys.Lett. 213 (1993) 181. - D.C.Clary et al., Nature 381 (1996) 501; J.Phys.Chem. 100 (1996) 18014. Note that recent experimental work seems to be in agreement with the cage structure found in these theoretical studies: - Saykally et al., J.Phys.Chem. A 101 (1997) 8995. I should also mention that M.Schuetz, Prof. H.-J.Werner and myself have just developed an improved NEMO potential that reproduces ab-initio MP2 energies of all the important pentamer and hexamer minimum structures perfectly (including the cage). A paper on these results will be submitted in a few weeks. Bernd Hartke -- PD Dr. Bernd Hartke e-mail: hartke@theochem.uni-stuttgart.de Dep. of Theoretical Chemistry e-mail: bernd.hartke@rus.uni-stuttgart.de University of Stuttgart http://www.theochem.uni-stuttgart.de/~hartke Pfaffenwaldring 55 Phone: +49-711-685-4409 70569 Stuttgart FAX: +49-711-685-4442 GERMANY X-Sender: rothw@mail.rz.uni-duesseldorf.de X-Mailer: Windows Eudora Light Version 1.5.2 Content-Type: text/plain; charset="us-ascii" To: ep7@dent.okayama-u.ac.jp From: Wolfgang Roth Subject: Re: CCL:(H2O)2 Date: Wed, 24 Jun 1998 19:07:22 +0000 X-UIDL: b79c75bb4184e7f61e06e79b7745e6f1 This are - to my knowledge - two of the newest papers about this topic: Theor. Chem. Acta 97 (1997) p. 150-157 J. Chem. Phys. 107 (1997) p. 4597 See also J. Phys. Chem. A 102 (1998) 754 Yours Wolfgang Roth ==W=R======================W=o=l=f=g=a=n=g==R=o=t=h== Heinrich-Heine-Universitaet Krabbenburg 29 Physikalische Chemie I "Boverhaus" 40225 Duesseldorf 40723 Hilden Germany = "http://www-public.rz.uni-duesseldorf.de/~rothw/" = From ep7@dent.okayama-u.ac.jp Sat Jul 4 05:35:54 1998 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA18052 Sat, 4 Jul 1998 05:35:52 -0400 (EDT) From: ep7@dent.okayama-u.ac.jp Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.8.8/3.6W) with SMTP id SAA07100 for ; Sat, 4 Jul 1998 18:37:15 +0900 (JST) Message-Id: <199807040937.SAA07100@deews1.dent.okayama-u.ac.jp> Date: Sat, 4 Jul 1998 18:53:49 +0900 To: CHEMISTRY@www.ccl.net Subject: Full CI MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: I would like to ask about Gaussina 94. Can we perform FULL CI with Gaussian 94 ? If we perform full CI with Gaussian 94, Please show me example. Thank you. From ep7@dent.okayama-u.ac.jp Sat Jul 4 06:08:40 1998 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA18299 Sat, 4 Jul 1998 06:08:38 -0400 (EDT) From: ep7@dent.okayama-u.ac.jp Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.8.8/3.6W) with SMTP id TAA07245 for ; Sat, 4 Jul 1998 19:09:54 +0900 (JST) Message-Id: <199807041009.TAA07245@deews1.dent.okayama-u.ac.jp> Date: Sat, 4 Jul 1998 19:26:29 +0900 To: CHEMISTRY@www.ccl.net Subject: stranger MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: CCL is disturbed by a stranger man (postmaster@nmho05u.rohmhaas.com). Please recover from this situation. Thank you. Masao Masamura Preventive Dentistry Okayama University Dental School Shikata-cho, 2-5-1 Okayama 700 Japan FAX: 81-86-235-6714 e-mail: ep7@dent.okayama-u.ac.jp